› 4ty7

X-ray diffraction
2.09Å resolution

Factor XIa in complex with the inhibitor (2S)-6-amino-N-{(1S)-1-[4-(3-amino-2H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-2-ethylhexanamide

Released:
DOI: 10.2210/pdb4ty7/pdb
PDB entry 4ty7 coloured by chain, front view.
PDB entry 4ty7 coloured by chain, side view.
PDB entry 4ty7 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Phenylimidazoles as potent and selective inhibitors of coagulation factor XIa with in vivo antithrombotic activity.
Hangeland JJ, Friends TJ, Rossi KA, Smallheer JM, Wang C, Sun Z, Corte JR, Fang T, Wong PC, Rendina AR, Barbera FA, Bozarth JM, Luettgen JM, Watson CA, Zhang G, Wei A, Ramamurthy V, Morin PE, Bisacchi GS, Subramaniam S, Arunachalam P, Mathur A, Seiffert DA, Wexler RR, Quan ML
J Med Chem 57 9915-32 (2014)
PMID: 25405503

Function and Biology Details

Reaction catalysed: 
Selective cleavage of Arg-|-Ala and Arg-|-Val bonds in factor IX to form factor IXa.
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-137278 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Coagulation factor XIa light chain Chain: A
Molecule details ›
Chain: A
Length: 244 amino acids
Theoretical weight: 27.6 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P03951 (Residues: 388-625; Coverage: 39%)
Gene name: F11
Sequence domains: Trypsin
Structure domains: Trypsin-like serine proteases

Ligands and Environments

3 bound ligands:
Ligand 39F 1 x 39F
Ligand SO4 2 x SO4
Ligand EDO 7 x EDO
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU FR-E SUPERBRIGHT
Spacegroup: P3221
Unit cell:
a: 79.1Å b: 79.1Å c: 106.3Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.18 0.179 0.206
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

1 review citation

Factor XI, a potential target for anticoagulation therapy for venous thromboembolism.
Li et al. (2022)
10 other articles

4 mentions without citation

Factor XIa inhibitors: A review of the patent literature.
Al-Horani et al. (2016)
3 more